1-{2-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 865574
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(on1)CC)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C15H24N4O2/c1-2-13-16-15(17-21-13)19-10-6-12(7-11-19)5-9-18-8-3-4-14(18)20/h12H,2-11H2,1H3
• InChIKey: GONLZPNINFPOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5696198
• LogD (pH = 7.4): 1.5696211
• Log P: 1.5696211
• 摩尔折射率: 82.2299 cm^3
• 极化性: 30.225958 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.81
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5